4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid

C16H24O9S — CID 122611431

IUPAC4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)C(=O)OCCCCS(=O)(=O)O
InChIInChI=1S/C16H24O9S/c1-11(2)14(17)24-9-13(10-25-15(18)12(3)4)16(19)23-7-5-6-8-26(20,21)22/h13H,1,3,5-10H2,2,4H3,(H,20,21,22)
InChIKeyPMBOCZQCBIOLOH-UHFFFAOYSA-N
MW392.43 g/mol
LogP1.05
Rot. Bonds12

About 4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid

4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid (PubChem CID 122611431) has the molecular formula C16H24O9S and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid
PubChem CID122611431
Molecular FormulaC16H24O9S
Molecular Weight392.43 g/mol
Exact Mass392.11
IUPAC Name4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)C(=O)OCCCCS(=O)(=O)O
InChIInChI=1S/C16H24O9S/c1-11(2)14(17)24-9-13(10-25-15(18)12(3)4)16(19)23-7-5-6-8-26(20,21)22/h13H,1,3,5-10H2,2,4H3,(H,20,21,22)
InChIKeyPMBOCZQCBIOLOH-UHFFFAOYSA-N
XLogP1.05
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-aminooxysulfonylpropyl 3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoate
CID 122613105
4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-2-sulfonic acid
CID 118002454
10-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]decane-1-sulfonic acid
CID 122612334
6-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]hexane-1-sulfonic acid
CID 122611454
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
4-[2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxy]butane-1-sulfonic acid
CID 122610771
potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634
6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
CID 140800705
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
2-[8-(2-methylprop-2-enoyloxy)octoxy]-2-oxoethanesulfonic acid
CID 90395010
3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid
CID 89470521
dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium
CID 134346440

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid?
The IUPAC name of 4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid (CID 122611431) is 4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid.
What is the SMILES notation for 4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid?
The canonical SMILES for 4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid is C=C(C)C(=O)OCC(COC(=O)C(=C)C)C(=O)OCCCCS(=O)(=O)O.
What is the InChIKey of 4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid?
The InChIKey is PMBOCZQCBIOLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O9S/c1-11(2)14(17)24-9-13(10-25-15(18)12(3)4)16(19)23-7-5-6-8-26(20,21)22/h13H,1,3,5-10H2,2,4H3,(H,20,21,22).
What are the key properties of 4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid?
4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid has a molecular weight of 392.43 g/mol, XLogP of 1.05, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid is sourced from PubChem (CID 122611431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).